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Information card for entry 1518386
Preview
| Coordinates | 1518386.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | vernavosine |
|---|---|
| Formula | C24 H33 I N2 O5 |
| Calculated formula | C24 H33 I N2 O5 |
| SMILES | [C@@]12(CC[N+]3([C@@H](C[C@@H]4[C@H]([C@@H](CC[C@H]4C3)O)C(=O)OC)N2c2c(C1=O)cccc2)C)OCC.[I-] |
| Title of publication | Criofolinine and vernavosine, new pentacyclic indole alkaloids incorporating pyrroloazepine and pyridopyrimidine moieties derived from a common yohimbine precursor. |
| Authors of publication | Nge, Choy-Eng; Gan, Chew-Yan; Lim, Kuan-Hon; Ting, Kang-Nee; Low, Yun-Yee; Kam, Toh-Seok |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6330 - 6333 |
| a | 10.4239 ± 0.0002 Å |
| b | 8.4186 ± 0.0002 Å |
| c | 14.8476 ± 0.0003 Å |
| α | 90° |
| β | 102.195 ± 0.002° |
| γ | 90° |
| Cell volume | 1273.54 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518386.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518386.cif |
| 131520 | 2015-02-08 | cif/ Updating files of 1518386, 1518387 Original log message: Adding full bibliography for 1518386--1518387.cif. |
1518386.cif |
| 128462 | 2014-12-07 | cif/ Adding structures of 1518386 via cif-deposit CGI script. |
1518386.cif |
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